Our latest article “Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane” is available freely for 50 days from this URL: https://authors.elsevier.com/a/1eJem3In-urdzV
Highlights of the article are as follows:
• Quantum molecular dynamics were used to compute shock Hugoniot data up to 75 GPa.
• The shock response of polyurea and polyurethane are remarkably similar.
• Dissociation of polyurea initiates when shock pressure is ∼6 GPa.
• PCFF is reasonably accurate to model polymers up to a shock pressure of ∼10 GPa.
Our MD (LAMMPS) and DFT (VASP) models are freely available here: https://github.com/nuwan-d/quantum_md_of_shocked_polymers
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